2-(3-(4-((4-(1H-Pyrazol-4-yl)phenyl)amino)-6-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)phenoxy)-N-(tert-butyl)acetamide

ID: ALA4638502

PubChem CID: 124159150

Max Phase: Preclinical

Molecular Formula: C29H33N7O2

Molecular Weight: 511.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c2C1

Standard InChI:  InChI=1S/C29H33N7O2/c1-29(2,3)35-26(37)18-38-23-7-5-6-20(14-23)27-33-25-12-13-36(4)17-24(25)28(34-27)32-22-10-8-19(9-11-22)21-15-30-31-16-21/h5-11,14-16H,12-13,17-18H2,1-4H3,(H,30,31)(H,35,37)(H,32,33,34)

Standard InChI Key:  JRQYXWVDIBVRHN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    4.7665  -16.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7636  -15.9440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509  -15.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484  -14.7174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590  -14.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1760  -14.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1789  -12.7846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7631  -12.0744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9605  -12.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1789  -16.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6009  -16.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0245  -16.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0204  -15.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7384  -17.1617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482  -16.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405  -16.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9291  -15.9450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9250  -16.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329  -17.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1587  -17.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4425  -15.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1518  -16.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240  -15.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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  4 30  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 12 13  1  0
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  9 12  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  2 17  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 29 30  2  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 28 35  1  0
 28 36  1  0
 28 37  1  0
 32 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4638502

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 511.63

Molecular Weight (Monoisotopic): 511.2696

AlogP: 4.56

#Rotatable Bonds: 7

Polar Surface Area: 108.06

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.81

CX Basic pKa: 6.94

CX LogP: 4.01

CX LogD: 3.88

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.33

Np Likeness Score: -1.60

References

1. Liu KG, Kim JI, Olszewski K, Barsotti AM, Morris K, Lamarque C, Yu X, Gaffney J, Feng XJ, Patel JP, Poyurovsky MV..  (2020)  Discovery and Optimization of Glucose Uptake Inhibitors.,  63  (10): [PMID:32282207] [10.1021/acs.jmedchem.9b02153]

Source

Source(1):

• Scientific Literature